Search results for: gravitational gradient changes

Authors: Muhammad Isa Khan, Jalil Ur Rehman, Muhammad Afzal Khan Rao, James Chow

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Purpose: This study investigates the dose-volume variations in planning target volume (PTV) and organs-at-risk (OARs) using different collimator angles for smart arc prostate volumetric modulated arc therapy (VMAT). Awareness of the collimator angle for PTV and OARs sparing is essential for the planner because optimization contains numerous treatment constraints producing a complex, unstable and computationally challenging problem throughout its examination of an optimal plan in a rational time. Materials and Methods: Single arc VMAT plans at different collimator angles varied systematically (0°-90°) were performed on a Harold phantom and a new treatment plan is optimized for each collimator angle. We analyzed the conformity index (CI), homogeneity index (HI), gradient index (GI), monitor units (MUs), dose-volume histogram, mean and maximum doses to PTV. We also explored OARs (e.g. bladder, rectum and femoral heads), dose-volume criteria in the treatment plan (e.g. D30%, D50%, V30Gy and V38Gy of bladder and rectum; D5%,V14Gy and V22Gy of femoral heads), dose-volume histogram, mean and maximum doses for smart arc VMAT at different collimator angles. Results: There was no significance difference found in VMAT optimization at all studied collimator angles. However, if 0.5% accuracy is concerned then collimator angle = 45° provides higher CI and lower HI. Collimator angle = 15° also provides lower HI values like collimator angle 45°. It is seen that collimator angle = 75° is established as a good for rectum and right femur sparing. Collimator angle = 90° and collimator angle = 30° were found good for rectum and left femur sparing respectively. The PTV dose coverage statistics for each plan are comparatively independent of the collimator angles. Conclusion: It is concluded that this study will help the planner to have freedom to choose any collimator angle from (0°-90°) for PTV coverage and select a suitable collimator angle to spare OARs.

Keywords: VMAT, dose-volume histogram, collimator angle, organs-at-risk

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Authors: Cyril Deroy, Agata Rumianek, David R. Greaves, Peter R. Cook, Edmond J. Walsh

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Various microfluidic platforms have been developed in the past couple of decades offering experimental methods for the study of cell migration; however, their implementation in the laboratory has remained limited. Some reasons cited for the lack of uptake include the technical complexity of the devices, high failure rate associated with gas-bubbles, biocompatibility concerns with the use of polydimethylsiloxane (PDMS) and equipment/time/expertise requirements for operation and manufacture. As sample handling remains challenging due to the closed format of microfluidic devices, open microfluidic systems have been developed offering versatility and simplicity of use. Rather than confining fluids by solid walls, samples can be accessed directly over the open platform, by removing at least one of the solid boundaries, such as the cover. In this paper, a method for the fabrication of open fluid-walled microfluidic circuits for cell migration studies is introduced, where only materials commonly used by the life-science community are required; tissue culture dishes and cell media. The simplicity of the method, and ability to retrieve cells of interest are two key features of the method. Both passive and active flow-devices can be created in this way. To demonstrate the versatility of the method a cell migration assay is performed, which requires fabricating circuits for establishing chemical gradients, loading cells and incubating, creating chemical gradients, real time imaging of cell migration and finally retrieval of cells. The open architecture has high fidelity as it eliminates air bubble related failures and enables the precise control of gradients. The ability to fabricate custom microfluidic designs in minutes should make this method suitable for use in a wide range of cell migration studies.

Keywords: chemotaxis, fluid walls, gradient generation, open microfluidics

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Authors: Yuzhen Hu, Sirui Wang

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As a training base for intellectual talents, universities have a large number of students. Teaching is a primary activity in universities, and during the teaching process, a large number of people gather both inside and outside the teaching buildings, posing a strong risk of close contact. The class schedule is the fundamental basis for teaching activities in universities and plays a crucial role in the management of teaching order. Different class schedules can lead to varying degrees of indoor gatherings and trajectories of class attendees. In recent years, highly contagious diseases have frequently occurred worldwide, and how to reduce the risk of infection has always been a hot issue related to public safety. "Reducing gatherings" is one of the core measures in epidemic prevention and control, and it can be controlled through scientific scheduling in specific environments. Therefore, the scientific prevention and control goal can be achieved by considering the reduction of the risk of excessive gathering of people during the course schedule arrangement. Firstly, we address the issue of personnel gathering in various pathways on campus, with the goal of minimizing congestion and maximizing teaching effectiveness, establishing a nonlinear mathematical model. Next, we design an improved genetic algorithm, incorporating real-time evacuation operations based on tracking search and multidimensional positive gradient cross-mutation operations, considering the characteristics of outdoor crowd evacuation. Finally, we apply undergraduate course data from a university in Harbin to conduct a case study. It compares and analyzes the effects of algorithm improvement and optimization of gathering situations and explores the impact of path blocking on the degree of gathering of individuals on other pathways.

Keywords: the university timetabling problem, risk prevention, genetic algorithm, risk control

Procedia PDF Downloads 57

Authors: L. Shafiq, A. Rigby

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All polyethylene processes are highly exothermic, and the safe removal of the heat of reaction is a fundamental issue in the process design. In slurry and gas processes, the velocity of the polymer particles in the reactor and external coolers can be very high, and under certain conditions, this can lead to static charging of these particles. Such static charged polymer particles may start building up on the reactor wall, limiting heat transfer, and ultimately leading to severe reactor fouling and forced reactor shut down. Statsafe™ is an FDA approved anti-fouling additive currently used around the world for polyolefin production as an anti-fouling additive. The unique polymer chemistry aids static discharge, which prevents the build-up of charged polyolefin particles, which could lead to fouling. Statsafe™ is being used and trailed in gas, slurry, and a combination of these technologies around the world. We will share data to demonstrate how the use of Statsafe™ allows more stable operation at higher solids level by eliminating static, which would otherwise prevent closer packing of particles in the hydrocarbon slurry. Because static charge generation depends also on the concentration of polymer particles in the slurry, the maximum slurry concentration can be higher when using Statsafe™, leading to higher production rates. The elimination of fouling also leads to less downtime. Special focus will be made on the impact anti-static additives have on catalyst performance within the polymerization process and how this has been measured. Lab-scale studies have investigated the effect on the activity of Ziegler Natta catalysts when anti-static additives are used at various concentrations in gas and slurry, polyethylene and polypropylene processes. An in-depth gas phase study investigated the effect of additives on the final polyethylene properties such as particle size, morphology, fines, bulk density, melt flow index, gradient density, and melting point.

Keywords: anti-static additives, catalyst performance, FDA approved anti-fouling additive, polymerisation

Procedia PDF Downloads 174

Authors: Adefarati Oloruntoba, Yongmin Zhang, Hongliang Xiao

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An annular fluidized bed (AFB) is gaining extensive application in the process industry due to its efficient gas-solids contacting. But a direct evaluation of its reaction performance is still lacking. In this paper, comparative 3D Euler–Lagrange multiphase-particle-in-cell (MP-PIC) computations are performed to assess the reaction performance of AFB relative to a bubbling fluidized bed (BFB) in an FCC regeneration process. By using the energy-minimization multi-scale (EMMS) drag model with a suitable heterogeneity index, the MP-PIC simulation predicts the typical fountain region in AFB and solids holdup of BFB, which is consistent with an experiment. Coke combustion rate, flue gas and temperature profile are utilized as the performance indicators, while related bed hydrodynamics are explored to account for the different performance under varying superficial gas velocities (0.5 m/s, 0.6 m/s, and 0.7 m/s). Simulation results indicate that the burning rates of coke and its species are relatively the same in both beds, albeit marginal increase in BFB. Similarly, the shape and evolution time of flue gas (CO, CO₂, H₂O and O₂) curves are indistinguishable but match the coke combustion rates. However, AFB has high proclivity to high temperature-gradient as higher gas and solids temperatures are predicted in the freeboard. Moreover, for both beds, the effect of superficial gas velocity is only conspicuous on the temperature but negligible on combustion efficiency and effluent gas emissions due to constant gas volumetric flow rate and bed loading criteria. Cross-flow of solids from the annulus to the spout region as well as the high primary gas in the AFB directly assume the underlying mechanisms for its unique gas-solids hydrodynamics (pressure, solids holdup, velocity, mass flux) and local spatial homogeneity, which in turn influence the reactor performance. Overall, the study portrays AFB as a cheap alternative reactor to BFB for catalyst regeneration.

Keywords: annular fluidized bed, bubbling fluidized bed, coke combustion, flue gas, fountaining, CFD, MP-PIC, hydrodynamics, FCC regeneration

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Authors: Laura Santagostini, Vittoria Guglielmi

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The meaning of the word 'Nature' (literally 'that which is about to be born') has accompanied researchers throughout their study of the environment and has led to the design of technical means to improve the properties of the soil, modifying its structure and/or consistency, thus favouring the emergence and growth of plants. These include soil improvers, i.e. any substance, natural or synthetic, mineral or organic, capable of modifying and improving the chemical, physical, biological and mechanical properties and characteristics of the soil. In particular, GCSCs (Green Composted Soil Conditioners) are soil conditioners produced through a controlled process of transforming selected organic green waste materials, such as clippings from the maintenance of ornamental greenery, crop residues and other plant waste. The use of GCSC in horticulture, fruit growing, industrial cultivation and nursery gardening is an active way to return organic carbon to the soil, thus limiting CO2 emissions and the production of greenhouse gases, and also to limit the environmental impact of peat extraction, which is normally used in these areas of application. With a view to distinguish between GCSC and peats and to assess what further contributions GCSC can provide to the soil and growing plants, we studied the behaviour of the two substrates by chromatographic techniques. After treating the individual soil improvers with different solvents, used individually or by applying a polarity gradient, the extracts obtained were analysed by HPLC and LCMS in order to assess their composition mainly from a qualitative point of view. Data obtained show in GCSC the presence of polyphenolic derivatives attributable to the degradation of plant material and potentially useful for the development and growth of young plants, while commercial peat-based products only sporadically showed the presence of recognisable molecules, confirming the lower complexity of the matrix under analysis. These results allowed us to distinguish the two different types of soil conditioner based on their chromatographic profiles.

Keywords: chromatographic profile, HPLC, polyphenols, soil conditioners

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Authors: Judith Mogouong, Philippe Constant, Robert Lavallee, Claude Guertin

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The emerald ash borer (EAB) is an exotic wood borer insect native from China, which is associated with important environmental and economic damages in North America. Beetles are known to be vectors of microbial communities related to their adaptive capacities. It is now established that environmental stress factors may induce physiological events on the host trees, such as phytochemical changes. Consequently, that may affect the establishment comportment of herbivorous insect. Considering the number of insects collected on ash trees (insects’ density) as an abiotic factor related to stress damage, the aim of our study was to explore the dynamic of EAB gut microbial community genome (microbiome) when facing that factor and to monitor its diversity. Insects were trapped using specific green Lindgren© traps. A gradient of the captured insect population along the St. Lawrence River was used to create three levels of insects’ density (low, intermediate, and high). After dissection, total DNA extracted from insect guts of each level has been sent for amplicon sequencing of bacterial 16S rRNA gene and fungal ITS2 region. The composition of microbial communities among sample appeared largely diversified with the Simpson index significantly different across the three levels of density for bacteria. Add to that; bacteria were represented by seven phyla and twelve classes, whereas fungi were represented by two phyla and seven known classes. Using principal coordinate analysis (PCoA) based on Bray Curtis distances of 16S rRNA sequences, we observed a significant variation between the structure of the bacterial communities depending on insects’ density. Moreover, the analysis showed significant correlations between some bacterial taxa and the three classes of insects’ density. This study is the first to present a complete overview of the bacterial and fungal communities associated with the gut of EAB base on culture-independent methods, and to correlate those communities with a potential stress factor of the host trees.

Keywords: gut microbiome, DNA, 16S rRNA sequences, emerald ash borer

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Authors: Lee A. Browne, K. Rumbold

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The first fluorinating enzyme, 5'-fluoro-5'-deoxyadenosine synthase (fluorinase) was isolated from the soil bacterium Streptomyces cattleya. Such an enzyme, with the ability to catalyze a C-F bond, presents great potential as a biocatalyst. Naturally fluorinated compounds are extremely rare in nature. As a result, the number of fluorinases identified remains relatively few. The field of fluorination is almost completely synthetic. However, with the increasing demand for fluorinated organic compounds of commercial value in the agrochemical, pharmaceutical and materials industries, it has become necessary to utilize biologically based methods such as biocatalysts. A key step in this crucial process is the large-scale production of the fluorinase enzyme in considerable quantities for industrial applications. Thus, this study aimed to optimize expression of the fluorinase enzyme in both prokaryotic and eukaryotic expression systems in order to obtain high protein yields. The fluorinase gene was cloned into the pET 41b(+) and pPinkα-HC vectors and used to transform the expression hosts, E.coli BL21(DE3) and Pichia pastoris (PichiaPink™ strains) respectively. Expression trials were conducted to select optimal conditions for expression in both expression systems. Fluorinase catalyses a reaction between S-adenosyl-L-Methionine (SAM) and fluoride ion to produce 5'-fluorodeoxyadenosine (5'FDA) and L-Methionine. The activity of the enzyme was determined using HPLC by measuring the product of the reaction 5'FDA. A gradient mobile phase of 95:5 v/v 50mM potassium phosphate buffer to a final mobile phase containing 80:20 v/v 50mM potassium phosphate buffer and acetonitrile were used. This resulted in the complete separation of SAM and 5’-FDA which eluted at 1.3 minutes and 3.4 minutes respectively. This proved that the fluorinase enzyme was active. Optimising expression of the fluorinase enzyme was successful in both E.coli and PichiaPink™ where high expression levels in both expression systems were achieved. Protein production will be scaled up in PichiaPink™ using fermentation to achieve large-scale protein production. High level expression of protein is essential in biocatalysis for the availability of enzymes for industrial applications.

Keywords: biocatalyst, expression, fluorinase, PichiaPink™

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Authors: Fengqing Li, Petra Schneider

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Failure of tailings management facilities (TMF) of radioactive residues is an enormous challenge worldwide and can result in major catastrophes. Particularly in transboundary regions, such failure is most likely to lead to international conflict. This risk occurs in Kyrgyzstan and Uzbekistan, where the current major challenge is the quantification of impacts due to pollution from uranium legacy sites and especially the impact on river basins after natural hazards (i.e., landslides). By means of GoldSim, a probabilistic simulation model, the amount of tailing material that flows into the river networks of Mailuu Suu in Kyrgyzstan after pond failure was simulated for three scenarios, namely 10%, 20%, and 30% of material inputs. Based on Muskingum-Cunge flood routing procedure, the peak value of uranium flood wave along the river network was simulated. Among the 23 TMF, 19 ponds are close to the river networks. The spatiotemporal distributions of uranium along the river networks were then simulated for all the 19 ponds under three scenarios. Taking the TP7 which is 30 km far from the Kyrgyzstan-Uzbekistan border as one example, the uranium concentration decreased continuously along the longitudinal gradient of the river network, the concentration of uranium was observed at the border after 45 min of the pond failure and the highest value was detected after 69 min. The highest concentration of uranium at the border were 16.5, 33, and 47.5 mg/L under scenarios of 10%, 20%, and 30% of material inputs, respectively. In comparison to the guideline value of uranium in drinking water (i.e., 30 µg/L) provided by the World Health Organization, the observed concentrations of uranium at the border were 550‒1583 times higher. In order to mitigate the transboundary impact of a radioactive pollutant release, an integrated framework consisting of three major strategies were proposed. Among, the short-term strategy can be used in case of emergency event, the medium-term strategy allows both countries handling the TMF efficiently based on the benefit-sharing concept, and the long-term strategy intends to rehabilitate the site through the relocation of all TMF.

Keywords: Central Asia, contaminant transport modelling, radioactive residue, transboundary conflict

Procedia PDF Downloads 95

Authors: Ali Ateş, Ansar B. Mwimbo, Ali H. Abdulkarim

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General transport equation has a wide range of application in Fluid Mechanics and Heat Transfer problems. In this equation, generally when φ variable which represents a flow property is used to represent fluid velocity component, general transport equation turns into momentum equations or with its well known name Navier-Stokes equations. In these non-linear differential equations instead of seeking for analytic solutions, preferring numerical solutions is a more frequently used procedure. Finite difference method is a commonly used numerical solution method. In these equations using velocity and pressure gradients instead of stress tensors decreases the number of unknowns. Also, continuity equation, by integrating the system, number of equations is obtained as number of unknowns. In this situation, velocity and pressure components emerge as two important parameters. In the solution of differential equation system, velocities and pressures must be solved together. However, in the considered grid system, when pressure and velocity values are jointly solved for the same nodal points some problems confront us. To overcome this problem, using staggered grid system is a referred solution method. For the computerized solutions of the staggered grid system various algorithms were developed. From these, two most commonly used are SIMPLE and SIMPLER algorithms. In this study Navier-Stokes equations were numerically solved for Newtonian flow, whose mass or gravitational forces were neglected, for incompressible and laminar fluid, as a hydro dynamically fully developed region and in two dimensional cartesian coordinate system. Finite difference method was chosen as the solution method. This is a parametric study in which varying values of velocity components, pressure and Reynolds numbers were used. Differential equations were discritized using central difference and hybrid scheme. The discritized equation system was solved by Gauss-Siedel iteration method. SIMPLE and SIMPLER were used as solution algorithms. The obtained results, were compared for central difference and hybrid as discritization methods. Also, as solution algorithm, SIMPLE algorithm and SIMPLER algorithm were compared to each other. As a result, it was observed that hybrid discritization method gave better results over a larger area. Furthermore, as computer solution algorithm, besides some disadvantages, it can be said that SIMPLER algorithm is more practical and gave result in short time. For this study, a code was developed in DELPHI programming language. The values obtained in a computer program were converted into graphs and discussed. During sketching, the quality of the graph was increased by adding intermediate values to the obtained result values using Lagrange interpolation formula. For the solution of the system, number of grid and node was found as an estimated. At the same time, to indicate that the obtained results are satisfactory enough, by doing independent analysis from the grid (GCI analysis) for coarse, medium and fine grid system solution domain was obtained. It was observed that when graphs and program outputs were compared with similar studies highly satisfactory results were achieved.

Keywords: finite difference method, GCI analysis, numerical solution of the Navier-Stokes equations, SIMPLE and SIMPLER algoritms

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Authors: Michael A. Sprayberry, Vincent C. Paquit

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Process parameter optimization in metal powder bed electron beam melting (MPBEBM) is crucial to ensure the technology's repeatability, control, and industry-continued adoption. Despite continued efforts to address the challenges via the traditional design of experiments and process mapping techniques, there needs to be more successful in an on-the-fly optimization framework that can be adapted to MPBEBM systems. Additionally, data-intensive physics-based modeling and simulation methods are difficult to support by a metal AM alloy or system due to cost restrictions. To mitigate the challenge of resource-intensive experiments and models, this paper introduces a Multi-Objective Reinforcement Learning (MORL) methodology defined as an optimization problem for MPBEBM. An off-policy MORL framework based on policy gradient is proposed to discover optimal sets of beam power (P) – beam velocity (v) combinations to maintain a steady-state melt pool depth and phase transformation. For this, an experimentally validated Eagar-Tsai melt pool model is used to simulate the MPBEBM environment, where the beam acts as the agent across the P – v space to maximize returns for the uncertain powder bed environment producing a melt pool and phase transformation closer to the optimum. The culmination of the training process yields a set of process parameters {power, speed, hatch spacing, layer depth, and preheat} where the state (P,v) with the highest returns corresponds to a refined process parameter mapping. The resultant objects and mapping of returns to the P-v space show convergence with experimental observations. The framework, therefore, provides a model-free multi-objective approach to discovery without the need for trial-and-error experiments.

Keywords: additive manufacturing, metal powder bed fusion, reinforcement learning, process parameter optimization

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Authors: Nikhil Padhye

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Recently a new phenomenon for bonding of polymeric films in solid-state, at ambient temperatures well below the glass transition temperature of the polymer, has been reported. This is achieved by bulk plastic compression of polymeric films held in contact. Here we analyze the process of cold-rolling of polymeric films via finite element simulations and illustrate a flexible and modular experimental rolling-apparatus that can achieve bonding of polymeric films through cold-rolling. Firstly, the classical theory of rolling a rigid-plastic thin-strip is utilized to estimate various deformation fields such as strain-rates, velocities, loads etc. in rolling the polymeric films at the specified feed-rates and desired levels of thickness-reduction(s). Predicted magnitudes of slow strain-rates, particularly at ambient temperatures during rolling, and moderate levels of plastic deformation (at which Bauschinger effect can be neglected for the particular class of polymeric materials studied here), greatly simplifies the task of material modeling and allows us to deploy a computationally efficient, yet accurate, finite deformation rate-independent elastic-plastic material behavior model (with inclusion of isotropic-hardening) for analyzing the rolling of these polymeric films. The interfacial behavior between the roller and polymer surfaces is modeled using Coulombic friction; consistent with the rate-independent behavior. The finite deformation elastic-plastic material behavior based on (i) the additive decomposition of stretching tensor (D = De + Dp, i.e. a hypoelastic formulation) with incrementally objective time integration and, (ii) multiplicative decomposition of deformation gradient (F = FeFp) into elastic and plastic parts, are programmed and carried out for cold-rolling within ABAQUS Explicit. Predictions from both the formulations, i.e., hypoelastic and multiplicative decomposition, exhibit a close match. We find that no specialized hyperlastic/visco-plastic model is required to describe the behavior of the blend of polymeric films, under the conditions described here, thereby speeding up the computation process .

Keywords: Polymer Plasticity, Bonding, Deformation Induced Mobility, Rolling

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Authors: Mojo Mengistu Gelasso

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The tropical forest is considered the most important forest ecosystem for mitigating climate change by sequestering a high amount of carbon. The potential carbon stock of the forest can be influenced by many factors. Therefore, studying these factors is crucial for understanding the determinants that affect the potential for woody carbon storage in the forest. This study was conducted to evaluate the potential for woody carbon stock and how it varies based on plant community types, as well as along altitudinal, slope, and aspect gradients in the Munessa dry Afromontane forest. Vegetation data was collected using systematic sampling. Five line transects were established at 100 m intervals along the altitudinal gradient between two consecutive transect lines. On each transect, 10 quadrats (20 x 20 m), separated by 200 m, were established. The woody carbon was estimated using an appropriate allometric equation formulated for tropical forests. The data was analyzed using one-way ANOVA in R software. The results showed that the total woody carbon stock of the Munessa forest was 210.43 ton/ha. The analysis of variance revealed that woody carbon density varied significantly based on environmental factors, while community types had no significant effect. The highest mean carbon stock was found at middle altitudes (2367-2533 m.a.s.l), lower slopes (0-13%), and west-facing aspects. The Podocarpus falcatus-Croton macrostachyus community type also contributed a higher woody carbon stock, as larger tree size classes and older trees dominated it. Overall, the potential for woody carbon sequestration in this study was strongly associated with environmental variables. Additionally, the uneven distribution of species with larger diameter at breast height (DBH) in the study area might be linked to anthropogenic factors, as the current forest growth indicates characteristics of a secondary forest. Therefore, our study suggests that the development and implementation of a sustainable forest management plan is necessary to increase the carbon sequestration potential of this forest and mitigate climate change.

Keywords: munessa forest, woody carbon stock, environmental factors, climate mitigation

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Authors: Mengistu Gelasso Mojo

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The tropical forest is considered the most important forest ecosystem for mitigating climate change by sequestering a high amount of carbon. The potential carbon stock of the forest can be influenced by many factors. Therefore, studying these factors is crucial for understanding the determinants that affect the potential for woody carbon storage in the forest. This study was conducted to evaluate the potential for woody carbon stock and how it varies based on plant community types, as well as along altitudinal, slope, and aspect gradients in the Munessa dry Afromontane forest. Vegetation data was collected using systematic sampling. Five line transects were established at 100 m intervals along the altitudinal gradient between two consecutive transect lines. On each transect, 10 quadrats (20 x 20 m), separated by 200 m, were established. The woody carbon was estimated using an appropriate allometric equation formulated for tropical forests. The data was analyzed using one-way ANOVA in R software. The results showed that the total woody carbon stock of the Munessa forest was 210.43 ton/ha. The analysis of variance revealed that woody carbon density varied significantly based on environmental factors, while community types had no significant effect. The highest mean carbon stock was found at middle altitudes (2367-2533 m.a.s.l), lower slopes (0-13%), and west-facing aspects. The Podocarpus falcatus-Croton macrostachyus community type also contributed a higher woody carbon stock, as larger tree size classes and older trees dominated it. Overall, the potential for woody carbon sequestration in this study was strongly associated with environmental variables. Additionally, the uneven distribution of species with larger diameter at breast height (DBH) in the study area might be linked to anthropogenic factors, as the current forest growth indicates characteristics of a secondary forest. Therefore, our study suggests that the development and implementation of a sustainable forest management plan is necessary to increase the carbon sequestration potential of this forest and mitigate climate change.

Keywords: munessa forest, woody carbon stock, environmental factors, climate mitigation

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Authors: Sumira Jan, Javid Iqbal Mir, Desh Beer Singh, Anil Sharma, Shafia Zaffar Faktoo

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Background and Aims: Climatic and edaphic factors immensely influence crop quality and proper development. Regardless of economic potential, Himalayan Oregano has not subjected to phytonutrient and chemometric evaluation and its relationship with environmental conditions are scarce. The central objective of this research was to investigate microclimatic variation among wild and cultivated populations located in a microclimatic gradient in north-western Himalaya, Kashmir and analyse if such disparity was related with diverse climatic and edaphic conditions. Methods: Micrometeorological, Atomic absorption spectroscopy for micro elemental analysis was carried for soil. HPLC was carried out to estimate variation in phytonutrients and phytochemicals. Results: Geographic variation in phytonutrient was observed among cultivated and wild populations and among populations diverse within regions. Cultivated populations exhibited comparatively lesser phytonutrient value than wild populations. Moreover, our results observed higher vegetative growth of O. vulgare L. with higher pH (6-7), elevated organic carbon (2.42%), high nitrogen (97.41Kg/ha) and manganese (10-12ppm) and zinc contents (0.39-0.50) produce higher phytonutrients. HPLC data of phytonutrients like quercetin, betacarotene, ascorbic acid, arbutin and catechin revealed direct relationship with UV-B flux (r2=0.82), potassium (r2=0.97) displaying parallel relationship with phytonutrient value. Conclusions: Catechin was found as predominant phytonutrient among all populations with maximum accumulation of 163.8 ppm while as quercetin exhibited lesser value. Maximum arbutin (53.42ppm) and quercetin (2.87ppm) accumulated in plants thriving under intense and high UV-B flux. Minimum variation was demonstrated by beta carotene and ascorbic acid.

Keywords: phytonutrient, ascorbic acid, beta carotene, quercetin, catechin

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Authors: Julie V. Logan, Preston T. Webster, Kevin B. Woller, Christian P. Morath, Michael P. Short

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Semiconductors, as the base of critical electronic systems, are exposed to damaging radiation while operating in space, nuclear reactors, and particle accelerator environments. What innate property allows some semiconductors to sustain little damage while others accumulate defects rapidly with dose is, at present, poorly understood. This limits the extent to which radiation tolerance can be implemented as a design criterion. To address this problem of determining the driver of semiconductor radiation tolerance, the first step is to generate a dataset of the relative radiation tolerance of a large range of semiconductors (exposed to the same radiation damage and characterized in the same way). To accomplish this, Rutherford backscatter channeling experiments are used to compare the displaced lattice atom buildup in InAs, InP, GaP, GaN, ZnO, MgO, and Si as a function of step-wise alpha particle dose. With this experimental information on radiation-induced incorporation of interstitial defects in hand, hybrid density functional theory electron densities (and their derived quantities) are calculated, and their gradient and Laplacian are evaluated to obtain key fundamental information about the interactions in each material. It is shown that simple, undifferentiated values (which are typically used to describe bond strength) are insufficient to predict radiation tolerance. Instead, the curvature of the electron density at bond critical points provides a measure of radiation tolerance consistent with the experimental results obtained. This curvature and associated forces surrounding bond critical points disfavors localization of displaced lattice atoms at these points, favoring their diffusion toward perfect lattice positions. With this criterion to predict radiation tolerance, simple density functional theory simulations can be conducted on potential new materials to gain insight into how they may operate in demanding high radiation environments.

Keywords: density functional theory, GaN, GaP, InAs, InP, MgO, radiation tolerance, rutherford backscatter channeling

Procedia PDF Downloads 152

Authors: Koo Ja-Choon, Seok Hyun-Deok, Park So-Hee

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Even though developed countries have supported aid projects for restoring degraded and deforested mountain, recent North Korean authorities announced that North Korean forest is still very serious. Last 12 years, more than 16 thousand ha of forest were destroyed. Most of previous researches concluded that food and fuel problems should be solved for preventing people from deforesting and degrading forest in North Korea. It means that mountain restoration projects such as A/R(afforestation/reforestation) and REDD(Reducing Emissions from Deforestation and Forest Degradation) project should be implemented with the agroforestry and the forest tending project. Because agroforestry and the forest tending can provide people in the project area with foods and fuels, respectively. Especially, Agroforestry has been operated well with the support of Swiss agency of Development and cooperation since 2003. This paper aims to find the priority sites for mountain restoration project where all types of projects including agroforesty can be implemented simultaneously. We tried to find the primary counties where the areas of these activities were distributed widely and evenly. Recent spatial data of 186 counties representing altitude, gradient and crown density were collected from World Forest Watch. These 3 attributes were used to determine the type of activities; A/R, REDD, Agroforestry and forest tending project. Finally, we calculated the size of 4 activities in 186 counties by using GIS technique. Result shows that Chongjin in Hamgyeongbuk-do, Hoeryong in Hamgyeongbuk-do and Tongchang in Pyeonganbuk-do are on the highest priority of counties. Most of feasible counties whose value of richness and uniformity were greater than the average were located near the eastern coast of North Korea. South Korean government has not supported any aid projects in North Korea since 2010. Recently, South Korea is trying to continue the aid projects for North Korea. Forest project which is not affected by the political situation between North- and South- Korea can be considered as a priority activities. This result can be used when South Korean government determine the priority sites for North Korean mountain restoration project in near future.

Keywords: agroforestry, forest restoration project, GIS, North Korea, priority

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Authors: Praveen Vayalamkuzhi, Veeraragavan Amirthalingam

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Studies on safety on highways are becoming the need of the hour as over 400 lives are lost every day in India due to road crashes. In order to evaluate the factors that lead to different levels of crash severity, it is necessary to investigate the level of safety of highways and their relation to crashes. In the present study, an attempt is made to identify the factors that contribute to road crashes and to quantify their effect on the severity of road crashes. The study was carried out on a four-lane divided rural highway in India. The variables considered in the analysis includes components of horizontal alignment of highway, viz., straight or curve section; time of day, driveway density, presence of median; median opening; gradient; operating speed; and annual average daily traffic. These variables were considered after a preliminary analysis. The major complexities in the study are the heterogeneous traffic and the speed variation between different classes of vehicles along the highway. To quantify the impact of each of these factors, statistical analyses were carried out using Logit model and also negative binomial regression. The output from the statistical models proved that the variables viz., horizontal components of the highway alignment; driveway density; time of day; operating speed as well as annual average daily traffic show significant relation with the severity of crashes viz., fatal as well as injury crashes. Further, the annual average daily traffic has significant effect on the severity compared to other variables. The contribution of highway horizontal components on crash severity is also significant. Logit models can predict crashes better than the negative binomial regression models. The results of the study will help the transport planners to look into these aspects at the planning stage itself in the case of highways operated under heterogeneous traffic flow condition.

Keywords: geometric design, heterogeneous traffic, road crash, statistical analysis, level of safety

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Authors: Timilehin Martins Oyinloye, Won Byong Yoon

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Simulation technology is being adopted in many industries, with research focusing on the development of new ways in which technology becomes embedded within production, services, and society in general. 3D printing (3DP) technology is fast developing in the food industry. However, the limited processability of high-performance material restricts the robustness of the process in some cases. Significantly, the printability of materials becomes the foundation for extrusion-based 3DP, with residual stress being a major challenge in the printing of complex geometry. In many situations, the trial-a-error method is being used to determine the optimum printing condition, which results in time and resource wastage. In this report, the analysis of 3 moisture levels for surimi paste was investigated for an optimum 3DP material and printing conditions by probing its rheology, flow characteristics in the nozzle, and post-deposition process using the finite element method (FEM) model. Rheological tests revealed that surimi pastes with 82% moisture are suitable for 3DP. According to the FEM model, decreasing the nozzle diameter from 1.2 mm to 0.6 mm, increased the die swell from 9.8% to 14.1%. The die swell ratio increased due to an increase in the pressure gradient (1.15107 Pa to 7.80107 Pa) at the nozzle exit. The nozzle diameter influenced the fluid properties, i.e., the shear rate, velocity, and pressure in the flow field, as well as the residual stress and the deformation of the printed sample, according to FEM simulation. The post-printing stability of the model was investigated using the additive layer manufacturing (ALM) model. The ALM simulation revealed that the residual stress and total deformation of the sample were dependent on the nozzle diameter. A small nozzle diameter (0.6 mm) resulted in a greater total deformation (0.023), particularly at the top part of the model, which eventually resulted in the sample collapsing. As the nozzle diameter increased, the accuracy of the model improved until the optimum nozzle size (1.0 mm). Validation with 3D-printed surimi products confirmed that the nozzle diameter was a key parameter affecting the geometry accuracy of 3DP of surimi paste.

Keywords: 3D printing, deformation analysis, die swell, numerical simulation, surimi paste

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Authors: E. T. Carvalho Filho, J. T. N. Medeiros, L. G. Martinez

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Residual stresses are self equilibrating in a rigid body that acts on the microstructure of the material without application of an external load. They are elastic stresses and can be induced by mechanical, thermal and chemical processes causing a deformation gradient in the crystal lattice favoring premature failure in mechanicals components. The search for measurements with good reliability has been of great importance for the manufacturing industries. Several methods are able to quantify these stresses according to physical principles and the response of the mechanical behavior of the material. The diffraction X-ray technique is one of the most sensitive techniques for small variations of the crystalline lattice since the X-ray beam interacts with the interplanar distance. Being very sensitive technique is also susceptible to variations in measurements requiring a study of the factors that influence the final result of the measurement. Instrumental, operational factors, form deviations of the samples and geometry of analyzes are some variables that need to be considered and analyzed in order for the true measurement. The aim of this work is to analyze the sources of errors inherent to the residual stress measurement process by X-ray diffraction technique making an interlaboratory comparison to verify the reproducibility of the measurements. In this work, two specimens were machined, differing from each other by the surface finishing: grinding and polishing. Additionally, iron powder with particle size less than 45 µm was selected in order to be a reference (as recommended by ASTM E915 standard) for the tests. To verify the deviations caused by the equipment, those specimens were positioned and with the same analysis condition, seven measurements were carried out at 11Ψ tilts. To verify sample positioning errors, seven measurements were performed by positioning the sample at each measurement. To check geometry errors, measurements were repeated for the geometry and Bragg Brentano parallel beams. In order to verify the reproducibility of the method, the measurements were performed in two different laboratories and equipments. The results were statistically worked out and the quantification of the errors.

Keywords: residual stress, x-ray diffraction, repeatability, reproducibility, error analysis

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Authors: Dewi Retno Sari Saputro, Purnami Widyaningsih, Hendrika Handayani

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Extreme data on an observation can occur due to unusual circumstances in the observation. The data can provide important information that can’t be provided by other data so that its existence needs to be further investigated. The method for obtaining extreme data is one of them using maxima block method. The distribution of extreme data sets taken with the maxima block method is called the distribution of extreme values. Distribution of extreme values is Gumbel distribution with two parameters. The parameter estimation of Gumbel distribution with maximum likelihood method (ML) is difficult to determine its exact value so that it is necessary to solve the approach. The purpose of this study was to determine the parameter estimation of Gumbel distribution with quasi-Newton BFGS method. The quasi-Newton BFGS method is a numerical method used for nonlinear function optimization without constraint so that the method can be used for parameter estimation from Gumbel distribution whose distribution function is in the form of exponential doubel function. The quasi-New BFGS method is a development of the Newton method. The Newton method uses the second derivative to calculate the parameter value changes on each iteration. Newton's method is then modified with the addition of a step length to provide a guarantee of convergence when the second derivative requires complex calculations. In the quasi-Newton BFGS method, Newton's method is modified by updating both derivatives on each iteration. The parameter estimation of the Gumbel distribution by a numerical approach using the quasi-Newton BFGS method is done by calculating the parameter values that make the distribution function maximum. In this method, we need gradient vector and hessian matrix. This research is a theory research and application by studying several journals and textbooks. The results of this study obtained the quasi-Newton BFGS algorithm and estimation of Gumbel distribution parameters. The estimation method is then applied to daily rainfall data in Purworejo District to estimate the distribution parameters. This indicates that the high rainfall that occurred in Purworejo District decreased its intensity and the range of rainfall that occurred decreased.

Keywords: parameter estimation, Gumbel distribution, maximum likelihood, broyden fletcher goldfarb shanno (BFGS)quasi newton

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Authors: Chanchal Biswas, Anrin Bhattacharyya, Gopes Chandra Das, Mahua Ghosh Chaudhuri, Rajib Dey

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Boiler coals with low fixed carbon and higher ash content have always challenged the metallurgists to develop a suitable method for their utilization. In the present study, an attempt is made to establish an energy effective method for the reduction of iron ore fines in the form of nuggets by using ‘Syngas’. By devolatisation (expulsion of volatile matter by applying heat) of boiler coal, gaseous product (enriched with reducing agents like CO, CO2, H2, and CH4 gases) is generated. Iron ore nuggets are reduced by this syngas. For that reason, there is no direct contact between iron ore nuggets and coal ash. It helps to control the minimization of the sulphur intake of the reduced nuggets. A laboratory scale devolatisation furnace designed with reduction facility is evaluated after in-depth studies and exhaustive experimentations including thermo-gravimetric (TG-DTA) analysis to find out the volatile fraction present in boiler grade coal, gas chromatography (GC) to find out syngas composition in different temperature and furnace temperature gradient measurements to minimize the furnace cost by applying one heating coil. The nuggets are reduced in the devolatisation furnace at three different temperatures and three different times. The pre-reduced nuggets are subjected to analytical weight loss calculations to evaluate the extent of reduction. The phase and surface morphology analysis of pre-reduced samples are characterized using X-ray diffractometry (XRD), energy dispersive x-ray spectrometry (EDX), scanning electron microscopy (SEM), carbon sulphur analyzer and chemical analysis method. Degree of metallization of the reduced nuggets is 78.9% by using boiler grade coal. The pre-reduced nuggets with lesser sulphur content could be used in the blast furnace as raw materials or coolant which would reduce the high quality of coke rate of the furnace due to its pre-reduced character. These can be used in Basic Oxygen Furnace (BOF) as coolant also.

Keywords: alternative ironmaking, coal gasification, extent of reduction, nugget making, syngas based DRI, solid state reduction

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Authors: Giancarlo La Marca, Engy Shokry, Fabio Villanelli

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Epilepsy is one of the most common neurological disorders, with an estimated prevalence of 50 million people worldwide. Twenty five percent of the epilepsy population is represented in children under the age of 15 years. For antiepileptic drugs (AED), there is a poor correlation between plasma concentration and dose especially in children. This was attributed to greater pharmacokinetic variability than adults. Hence, therapeutic drug monitoring (TDM) is recommended in controlling toxicity while drug exposure is maintained. Carbamazepine (CBZ) is a first-line AED and the drug of first choice in trigeminal neuralgia. CBZ is metabolised in the liver into carbamazepine-10,11-epoxide (CBZE), its major metabolite which is equipotent. This develops the need for an assay able to monitor the levels of both CBZ and CBZE. The aim of the present study was to develop and validate a LC-MS/MS method for simultaneous quantification of CBZ and CBZE in dried blood spots (DBS). DBS technique overcomes many logistical problems, ethical issues and technical challenges faced by classical plasma sampling. LC-MS/MS has been regarded as superior technique over immunoassays and HPLC/UV methods owing to its better specificity and sensitivity, lack of interference or matrix effects. Our method combines advantages of DBS technique and LC-MS/MS in clinical practice. The extraction process was done using methanol-water-formic acid (80:20:0.1, v/v/v). The chromatographic elution was achieved by using a linear gradient with a mobile phase consisting of acetonitrile-water-0.1% formic acid at a flow rate of 0.50 mL/min. The method was linear over the range 1-40 mg/L and 0.25-20 mg/L for CBZ and CBZE respectively. The limit of quantification was 1.00 mg/L and 0.25 mg/L for CBZ and CBZE, respectively. Intra-day and inter-day assay precisions were found to be less than 6.5% and 11.8%. An evaluation of DBS technique was performed, including effect of extraction solvent, spot homogeneity and stability in DBS. Results from a comparison with the plasma assay are also presented. The novelty of the present work lies in being the first to quantify CBZ and its metabolite from only one 3.2 mm DBS disc finger-prick sample (3.3-3.4 µl blood) by LC-MS/MS in a 10 min. chromatographic run.

Keywords: carbamazepine, carbamazepine-10, 11-epoxide, dried blood spots, LC-MS/MS, therapeutic drug monitoring

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Authors: Gabriela Rivadeneyra-Romero, Claudia del C. Gutierrez Torres, Sergio A. Martinez-Delgadillo, Victor X. Mendoza-Escamilla, Alejandro Alonzo-Garcia

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Ultrasonic degradation is currently being used in sonochemical reactors to degrade pollutant compounds from aqueous media, as emerging contaminants (e.g. pharmaceuticals, drugs and personal care products.) because they can produce possible ecological impacts on the environment. For this reason, it is important to develop appropriate water and wastewater treatments able to reduce pollution and increase reuse. Pollutants such as textile dyes, aromatic and phenolic compounds, cholorobenzene, bisphenol-A and carboxylic acid and other organic pollutants, can be removed from wastewaters by sonochemical oxidation. The effect on the removal of pollutants depends on the type of the ultrasonic frequency used; however, not much studies have been done related to the behavior of the fluid into the sonoreactors operated at different ultrasonic frequencies. Based on the above, it is necessary to study the hydrodynamic behavior of the liquid generated by the ultrasonic irradiation to design efficient sonoreactors to reduce treatment times and costs. In this work, it was studied the hydrodynamic behavior of the fluid in sonochemical reactors at different frequencies (250 kHz, 500 kHz and 1000 kHz). The performances of the sonoreactors at those frequencies were simulated using computational fluid dynamics (CFD). Due to there is great sound speed gradient between piezoelectric and fluid, k-e models were used. Piezoelectric was defined as a vibration surface, to evaluate the different frequencies effect on the fluid into sonochemical reactor. Structured hexahedral cells were used to mesh the computational liquid domain, and fine triangular cells were used to mesh the piezoelectric transducers. Unsteady state conditions were used in the solver. Estimation of the dissipation rate, flow field velocities, Reynolds stress and turbulent quantities were evaluated by CFD and 2D-PIV measurements. Test results show that there is no necessary correlation between an increase of the ultrasonic frequency and the pollutant degradation, moreover, the reactor geometry and power density are important factors that should be considered in the sonochemical reactor design.

Keywords: CFD, reactor, ultrasound, wastewater

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Authors: N. Tochukwu, M. Mukhopadhyay, A. Mohamed

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It is no new that Nigeria faces a continual power shortage problem due to its vast population power demand and heavy reliance on nonrenewable forms of energy such as thermal power or fossil fuel. Many researchers have recommended using geothermal energy as an alternative; however, Past studies focus on the geophysical & geochemical investigation of this energy in the sedimentary and basement complex; only a few studies incorporated the remote sensing methods. Therefore, in this study, the preliminary examination of geothermal resources in the Middle Benue was carried out using satellite imagery in ArcMap. Landsat 8 scene (TIR, NIR, Red spectral bands) was used to estimate the Land Surface Temperature (LST). The Maximum Likelihood Classification (MLC) technique was used to classify sites with very low, low, moderate, and high LST. The intermediate and high classification happens to be possible geothermal zones, and they occupy 49% of the study area (38077km2). Riverline were superimposed on the LST layer, and the identification tool was used to locate high temperate sites. Streams that overlap on the selected sites were regarded as geothermal springs as. Surprisingly, the LST results show lower temperatures (<36°C) at the famous thermal springs (Awe & Wukari) than some unknown rivers/streams found in Kwande (38°C), Ussa, (38°C), Gwer East (37°C), Yola Cross & Ogoja (36°C). Studies have revealed that temperature increases with depth. However, this result shows excellent geothermal resources potential as it is expected to exceed the minimum geothermal gradient of 25.47 with an increase in depth. Therefore, further investigation is required to estimate the depth of the causative body, geothermal gradients, and the sustainability of the reservoirs by geophysical and field exploration. This method has proven to be cost-effective in locating geothermal resources in the study area. Consequently, the same procedure is recommended to be applied in other regions of the Precambrian basement complex and the sedimentary basins in Nigeria to save a preliminary field survey cost.

Keywords: ArcMap, geothermal resources, Landsat 8, LST, thermal springs, MLC

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Authors: Javier Muro, Anja Linstadter, Florian Manner, Lisa Schwarz, Stephan Wollauer, Paul Magdon, Gohar Ghazaryan, Olena Dubovyk

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Monitoring the trade-off between biomass production and biodiversity in grasslands is critical to evaluate the effects of management practices across environmental gradients. New generations of remote sensing sensors and machine learning approaches can model grasslands’ characteristics with varying accuracies. However, studies often fail to cover a sufficiently broad range of environmental conditions, and evidence suggests that prediction models might be case specific. In this study, biomass production and biodiversity indices (species richness and Fishers’ α) are modeled in 150 grassland plots for three sites across Germany. These sites represent a North-South gradient and are characterized by distinct soil types, topographic properties, climatic conditions, and management intensities. Predictors used are derived from Sentinel-1 & 2 and a set of topoedaphic variables. The transferability of the models is tested by training and validating at different sites. The performance of feed-forward deep neural networks (DNN) is compared to a random forest algorithm. While biomass predictions across gradients and sites were acceptable (r2 0.5), predictions of biodiversity indices were poor (r2 0.14). DNN showed higher generalization capacity than random forest when predicting biomass across gradients and sites (relative root mean squared error of 0.5 for DNN vs. 0.85 for random forest). DNN also achieved high performance when using the Sentinel-2 surface reflectance data rather than different combinations of spectral indices, Sentinel-1 data, or topoedaphic variables, simplifying dimensionality. This study demonstrates the necessity of training biomass and biodiversity models using a broad range of environmental conditions and ensuring spatial independence to have realistic and transferable models where plot level information can be upscaled to landscape scale.

Keywords: ecosystem services, grassland management, machine learning, remote sensing

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Authors: K. C. Apil, Keshab Sharma, Bigul Pokharel

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Kathmandu Valley, capital city of Nepal houses numerous historical monuments as well as religious structures which are as old as from the 4th century A.D. The city alone is home to seven UNESCO’s world heritage sites including various public squares and religious sanctums which are often regarded as living heritages by various historians and archeological explorers. Recently on April 25, 2015, the capital city including other nearby locations was struck with Gorkha earthquake of moment magnitude (Mw) 7.8, followed by the strongest aftershock of moment magnitude (Mw) 7.3 on May 12. This study reports structural failures and collapse of heritage structures in Kathmandu Valley during the earthquake and presents preliminary findings as to the causes of failures and collapses. Field reconnaissance was carried immediately after the main shock and the aftershock, in major heritage sites: UNESCO world heritage sites, a number of temples and historic buildings in Kathmandu Durbar Square, Patan Durbar Square, and Bhaktapur Durbar Square. Despite such catastrophe, a significant number of heritage structures stood high, performing very well during the earthquake. Preliminary reports from archeological department suggest that 721 of such structures were severely affected, whereas numbers within the valley only were 444 including 76 structures which were completely collapsed. This study presents recorded accelerograms and geology of Kathmandu Valley. Structural typology and architecture of the heritage structures in Kathmandu Valley are briefly described. Case histories of damaged heritage structures, the patterns, and the failure mechanisms are also discussed in this paper. It was observed that performance of heritage structures was influenced by the multiple factors such as structural and architecture typology, configuration, and structural deficiency, local ground site effects and ground motion characteristics, age and maintenance level, material quality etc. Most of such heritage structures are of masonry type using bricks and earth-mortar as a bonding agent. The walls' resistance is mainly compressive, thus capable of withstanding vertical static gravitational load but not horizontal dynamic seismic load. There was no definitive pattern of damage to heritage structures as most of them behaved as a composite structure. Some structures were extensively damaged in some locations, while structures with similar configuration at nearby location had little or no damage. Out of major heritage structures, Dome, Pagoda (2, 3 or 5 tiered temples) and Shikhara structures were studied with similar variables. Studying varying degrees of damages in such structures, it was found that Shikhara structures were most vulnerable one where Dome structures were found to be the most stable one, followed by Pagoda structures. The seismic performance of the masonry-timber and stone masonry structures were slightly better than that of the masonry structures. Regular maintenance and periodic seismic retrofitting seems to have played pivotal role in strengthening seismic performance of the structure. The study also recommends some key functions to strengthen the seismic performance of such structures through study based on structural analysis, building material behavior and retrofitting details. The result also recognises the importance of documentation of traditional knowledge and its revised transformation in modern technology.

Keywords: Gorkha earthquake, field observation, heritage structure, seismic performance, masonry building

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Authors: Kausar Harun, Ahmad Azmin Mohamad

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Zinc oxide (ZnO) has been extensively used in optoelectronic devices, with recent interest as photoanode material in dye-sensitize solar cell. Numerous methods employed to experimentally synthesized ZnO, while some are theoretically-modeled. Both approaches provide information on ZnO properties, but theoretical calculation proved to be more accurate and timely effective. Thus, integration between these two methods is essential to intimately resemble the properties of synthesized ZnO. In this study, experimentally-grown ZnO nanoparticles were prepared by sol-gel storage method with zinc acetate dihydrate and methanol as precursor and solvent. A 1 M sodium hydroxide (NaOH) solution was used as stabilizer. The optimum time to produce ZnO nanoparticles were recorded as 12 hours. Phase and structural analysis showed that single phase ZnO produced with wurtzite hexagonal structure. Further work on quantitative analysis was done via Rietveld-refinement method to obtain structural and crystallite parameter such as lattice dimensions, space group, and atomic coordination. The lattice dimensions were a=b=3.2498Å and c=5.2068Å which were later used as main input in first-principles calculations. By applying density-functional theory (DFT) embedded in CASTEP computer code, the structure of synthesized ZnO was built and optimized using several exchange-correlation functionals. The generalized-gradient approximation functional with Perdew-Burke-Ernzerhof and Hubbard U corrections (GGA-PBE+U) showed the structure with lowest energy and lattice deviations. In this study, emphasize also given to the modification of valence electron energy level to overcome the underestimation in DFT calculation. Both Zn and O valance energy were fixed at Ud=8.3 eV and Up=7.3 eV, respectively. Hence, the following electronic and optical properties of synthesized ZnO were calculated based on GGA-PBE+U functional within ultrasoft-pseudopotential method. In conclusion, the incorporation of Rietveld analysis into first-principles calculation was valid as the resulting properties were comparable with those reported in literature. The time taken to evaluate certain properties via physical testing was then eliminated as the simulation could be done through computational method.

Keywords: density functional theory, first-principles, Rietveld-refinement, ZnO nanoparticles

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Authors: Hillary Mwongyera

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The Semliki basin has become a frontier for petroleum exploration in recent years. Exploration efforts have resulted into extensive seismic data acquisition and drilling of three wells namely; Turaco 1, Turaco 2 and Turaco 3. A petrophysical analysis of the Turaco 1 well was carried out to identify two reservoir zones on which AVO modeling was performed. A combination of seismic modeling and rock physics modeling was applied during reservoir characterization and monitoring to determine variations of seismic responses with amplitude characteristics. AVO intercept gradient analysis applied on AVO synthetic CDP gathers classified AVO anomalies associated with both reservoir zones as Class 1 AVO anomalies. Fluid replacement modeling was carried out on both reservoir zones using homogeneous mixing and patchy saturation patterns to determine effects of fluid substitution on rock property interactions. For both homogeneous mixing and saturation patterns, density (ρ) showed an increasing trend with increasing brine substitution while Shear wave velocity (Vs) decreased with increasing brine substitution. A study of compressional wave velocity (Vp) with increasing brine substitution for both homogeneous mixing and patchy saturation gave quite interesting results. During patchy saturation, Vp increased with increasing brine substitution. During homogeneous mixing however, Vp showed a slightly decreasing trend with increasing brine substitution but increased tremendously towards and at full brine saturation. A sensitivity analysis carried out showed that density was a very sensitive rock property responding to brine saturation except at full brine saturation during homogeneous mixing where Vp showed greater sensitivity with brine saturation. Rock physics modeling was performed to predict diagnostics of reservoir quality using an inverse deterministic approach which showed low shale content and a high degree of shale stiffness within reservoir zones.

Keywords: Amplitude Versus Offset (AVO), fluid replacement modelling, reservoir characterization, AVO attributes, rock physics modelling, reservoir monitoring

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Authors: Marine Reymond, Michael Descostes, Marie Muguet, Clemence Besancon, Martine Leermakers, Catherine Beaucaire, Sophie Billon, Patricia Patrier

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²²⁶Ra is one of the radionuclides resulting from the disintegration of ²³⁸U. Due to its half-life (1600 y) and its high specific activity (3.7 x 1010 Bq/g), ²²⁶Ra is found at the ultra-trace level in the natural environment (usually below 1 Bq/L, i.e. 10-13 mol/L). Because of its decay in ²²²Rn, a radioactive gas with a shorter half-life (3.8 days) which is difficult to control and dangerous for humans when inhaled, ²²⁶Ra is subject to a dedicated monitoring in surface waters especially in the context of uranium mining. In natural waters, radionuclides occur in dissolved, colloidal or particular forms. Due to the size of colloids, generally ranging between 1 nm and 1 µm and their high specific surface areas, the colloidal fraction could be involved in the transport of trace elements, including radionuclides in the environment. The colloidal fraction is not always easy to determine and few existing studies focus on ²²⁶Ra. In the present study, a complete multidisciplinary approach is proposed to assess the colloidal transport of ²²⁶Ra. It includes water sampling by conventional filtration (0.2µm) and the innovative Diffusive Gradient in Thin Films technique to measure the dissolved fraction (<10nm), from which the colloidal fraction could be estimated. Suspended matter in these waters were also sampled and characterized mineralogically by X-Ray Diffraction, infrared spectroscopy and scanning electron microscopy. All of these data, which were acquired on a rehabilitated former uranium mine, allowed to build a geochemical model using the geochemical calculation code PhreeqC to describe, as accurately as possible, the colloidal transport of ²²⁶Ra. Colloidal transport of ²²⁶Ra was found, for some of the sampling points, to account for up to 95% of the total ²²⁶Ra measured in water. Mineralogical characterization and associated geochemical modelling highlight the role of barite, a barium sulfate mineral well known to trap ²²⁶Ra into its structure. Barite was shown to be responsible for the colloidal ²²⁶Ra fraction despite the presence of kaolinite and ferrihydrite, which are also known to retain ²²⁶Ra by sorption.

Keywords: colloids, mining context, radium, transport

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